methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium

C15H25N3O5S — CID 3015144

IUPACmethanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium
SMILESCS(=O)(=O)[O-].Cc1cc2c(cc1[N+](=O)[O-])NC(C[NH2+]C(C)C)CC2
InChIInChI=1S/C14H21N3O2.CH4O3S/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12;1-5(2,3)4/h6-7,9,12,15-16H,4-5,8H2,1-3H3;1H3,(H,2,3,4)
InChIKeyCPELYVXNHLDWEC-UHFFFAOYSA-N
MW359.45 g/mol
LogP0.76
Rot. Bonds4

About methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium

methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium (PubChem CID 3015144) has the molecular formula C15H25N3O5S and a molecular weight of 359.45 g/mol. Its IUPAC name is methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium.

Molecular Properties

Compound Namemethanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium
PubChem CID3015144
Molecular FormulaC15H25N3O5S
Molecular Weight359.45 g/mol
Exact Mass359.15
IUPAC Namemethanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium
SMILESCS(=O)(=O)[O-].Cc1cc2c(cc1[N+](=O)[O-])NC(C[NH2+]C(C)C)CC2
InChIInChI=1S/C14H21N3O2.CH4O3S/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12;1-5(2,3)4/h6-7,9,12,15-16H,4-5,8H2,1-3H3;1H3,(H,2,3,4)
InChIKeyCPELYVXNHLDWEC-UHFFFAOYSA-N
XLogP0.76
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium?
The IUPAC name of methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium (CID 3015144) is methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium.
What is the SMILES notation for methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium?
The canonical SMILES for methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium is CS(=O)(=O)[O-].Cc1cc2c(cc1[N+](=O)[O-])NC(C[NH2+]C(C)C)CC2.
What is the InChIKey of methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium?
The InChIKey is CPELYVXNHLDWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.CH4O3S/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12;1-5(2,3)4/h6-7,9,12,15-16H,4-5,8H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium?
methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium has a molecular weight of 359.45 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;(6-methyl-7-nitro-1,2,3,4-tetrahydroquinolin-2-yl)methyl-propan-2-ylazanium is sourced from PubChem (CID 3015144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).